2-oxa-6-thiabicyclo[3.2.0]hepta-1(5),3-diene

C5H4OS — CID 175973605

IUPAC2-oxa-6-thiabicyclo[3.2.0]hepta-1(5),3-diene
SMILESc1cc2c(o1)CS2
InChIInChI=1S/C5H4OS/c1-2-6-4-3-7-5(1)4/h1-2H,3H2
InChIKeyMZKUQMLUFCCDOP-UHFFFAOYSA-N
MW112.15 g/mol
LogP1.89
Rot. Bonds

About 2-oxa-6-thiabicyclo[3.2.0]hepta-1(5),3-diene

2-oxa-6-thiabicyclo[3.2.0]hepta-1(5),3-diene (PubChem CID 175973605) has the molecular formula C5H4OS and a molecular weight of 112.15 g/mol. Its IUPAC name is 2-oxa-6-thiabicyclo[3.2.0]hepta-1(5),3-diene.

Molecular Properties

Compound Name2-oxa-6-thiabicyclo[3.2.0]hepta-1(5),3-diene
PubChem CID175973605
Molecular FormulaC5H4OS
Molecular Weight112.15 g/mol
Exact Mass112.00
IUPAC Name2-oxa-6-thiabicyclo[3.2.0]hepta-1(5),3-diene
SMILESc1cc2c(o1)CS2
InChIInChI=1S/C5H4OS/c1-2-6-4-3-7-5(1)4/h1-2H,3H2
InChIKeyMZKUQMLUFCCDOP-UHFFFAOYSA-N
XLogP1.89
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.15
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-oxa-6-thiabicyclo[3.2.0]hepta-1(5),3-diene?
The IUPAC name of 2-oxa-6-thiabicyclo[3.2.0]hepta-1(5),3-diene (CID 175973605) is 2-oxa-6-thiabicyclo[3.2.0]hepta-1(5),3-diene.
What is the SMILES notation for 2-oxa-6-thiabicyclo[3.2.0]hepta-1(5),3-diene?
The canonical SMILES for 2-oxa-6-thiabicyclo[3.2.0]hepta-1(5),3-diene is c1cc2c(o1)CS2.
What is the InChIKey of 2-oxa-6-thiabicyclo[3.2.0]hepta-1(5),3-diene?
The InChIKey is MZKUQMLUFCCDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4OS/c1-2-6-4-3-7-5(1)4/h1-2H,3H2.
What are the key properties of 2-oxa-6-thiabicyclo[3.2.0]hepta-1(5),3-diene?
2-oxa-6-thiabicyclo[3.2.0]hepta-1(5),3-diene has a molecular weight of 112.15 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-6-thiabicyclo[3.2.0]hepta-1(5),3-diene is sourced from PubChem (CID 175973605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).